GENERAL INFO

Title: 000088501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -608.154603045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7223 -2.6114 0.9883 3.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3083 -77.0732 -76.7334 3.2148 -2.1972 -0.7835

JOB |

Energies

Energy Value Units
SCF Done: -608.154604328 Eh
Zero-point correction 0.178408 Eh
Thermal correction to Energy 0.189744 Eh
Thermal correction to Enthalpy 0.190688 Eh
Thermal correction to Gibbs Free Energy 0.141679 Eh
Sum of electronic and zero-point Energies -607.976196 Eh
Sum of electronic and thermal Energies -607.964860 Eh
Sum of electronic and thermal Enthalpies -607.963916 Eh
Sum of electronic and thermal Free Energies -608.012925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6847 -2.6353 0.9894 3.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8538 -77.3841 -76.6829 2.8864 -2.1665 -0.7213

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